Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family

Deb, Jyotirmoy; Mondal, Rajkumar; Sarkar, Utpal; Sadeghi, Hatef

doi:10.1021/acsomega.1c01538

Cited by 31 publications

(9 citation statements)

References 62 publications

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“…g) Seebeck coefficient comparison of GBNS and GBNM with various samples 1‐pristine ϒ‐graphyne, 2‐ϒ graphyne with BN at the chain, 3‐ϒ graphyne with BN at the ring, and 4‐ϒ graphyne like BN sheets. [ 59 ] h) Simulation result of thermoelectric output power density with the variation of thickness of coating materials for GBNS and GBNM hybrid materials. i) Schematic diagram of Au/Gr/BN/Gr/Au device structure for tunneling current measurement, where Gr layer varies from 1 to 10 layer.…”

Section: Resultsmentioning

confidence: 99%

2+δ‐Dimensional Materials via Atomistic Z‐Welding

et al. 2022

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Pivotal to functional van der Waals stacked flexible electronic/excitonic/spintronic/thermoelectric chips is the synergy amongst constituent layers. However; the current techniques viz. sequential chemical vapor deposition, micromechanical/wet-chemical transfer are mostly limited due to diffused interfaces, and metallic remnants/bubbles at the interface. Inter-layer-coupled 2+𝜹-dimensional materials, as a new class of materials can be significantly suitable for out-of-plane carrier transport and hence prompt response in prospective devices. Here, the discovery of the use of exotic electric field ≈10 6 V cm −1 (at microwave hot-spot) and 2 thermomechanical conditions i.e. pressure ≈1 MPa, T ≈ 200 °C (during solvothermal reaction) to realize 2+𝜹-dimensional materials is reported. It is found that P z -P z chemical bonds form between the component layers, e.g., C-B and C-N in G-BN, Mo-N and Mo-B in MoS 2 -BN hybrid systems as revealed by X-ray photoelectron spectroscopy. New vibrational peaks in Raman spectra (B-C ≈1320 cm -1 for the G-BN system and Mo-B ≈365 cm -1 for the MoS 2 -BN system) are recorded. Tunable mid-gap formation, along with diodic behavior (knee voltage ≈0.7 V, breakdown voltage ≈1.8 V) in the reduced graphene oxide-reduced BN oxide (RGO-RBNO) hybrid system is also observed. Band-gap tuning in MoS 2 -BN system is observed. Simulations reveal stacking-dependent interfacial charge/potential drops, hinting at the feasibility of next-generation functional devices/sensors.

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Section: Resultsmentioning

confidence: 99%

2+δ‐Dimensional Materials via Atomistic Z‐Welding

et al. 2022

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“…2D-materials have gained significant attention during the present decade because of their novel electronic, optical, and mechanical properties compared to those of their corresponding bulk counterparts. These 2D materials are widely used in several technological applications including nanoelectronics, ,,, optoelectronics, , spintronics, , thermoelectric devices, energy storage, , hydrogen storage devices, electrodes in batteries, gas sensing, − solar cells, catalysts, etc. because of their large surface area, high mechanical and chemical stability, and enriched electrical conductivity .…”

Section: Introductionmentioning

confidence: 99%

Bilayer CdS Structure: A Promising Candidate for Photocatalytic and Optoelectronic Applications

Deb

Majidi

Sarkar

2022

ACS Appl. Opt. Mater.

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Density functional theory methodology has been adopted to investigate the structural, electronic, and optical properties of the CdS bilayer system and compare it with the CdS monolayer. For the bilayer system, five different types of stacking modes have been considered. The binding energy calculation suggests that the AA2 stacking mode is the most energetically favorable. Both the CdS monolayer and AA2 stacked CdS bilayer possess hexagonal symmetry, but the lattice constant slightly increases in the case of the AA2 stacked CdS bilayer compared to the monolayer. The negative formation energy also concludes that the formation of both systems is thermodynamically favorable. Ab initio molecular dynamics simulation further confirms the thermodynamic stability of the AA2 stacked CdS bilayer system. The band gap increases in the bilayer system compared to the monolayer as well as the bulk form, and both systems show direct band gap semiconducting character. Similar to the monolayer, the CdS bilayer system is also a promising candidate for visible light-driven photocatalysis. The optical band gap calculation for CdS sheets shows its possible usage as a light harvester. Moreover, the optical band gap, as well as absorption spectra, shows a redshift for the AA2 stacked CdS bilayer as compared to the CdS monolayer. A redshift in the optical band gap, as well as the absorption spectra, is observed for the AA2 stacked CdS bilayer with respect to the monolayer. The CdS monolayer and bilayer systems exhibit outstanding optical responses that confirm their potential applications in optoelectronics.

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“…Many researchers have explored the structural and optoelectronic properties of BN-doped graphynes with different configurations. 31,32,43,44 Inspired by the above studies, we selected graphyne as the parent for BN substitution and constructed five BN pair-substituted graphyne systems. We then explored the effect of alkali metal (Li, Na, and K) doping on the electronic and NLO responses of hybrid systems.…”

Section: Introductionmentioning

confidence: 99%

“…Over the years, many potential applications of BN pair-doped graphyne derivatives have been systematically studied. For instance, BN-codoped GDYs can be used as promising electrocatalysts , and chemical nanosensors, and BN-doped graphynes are excellent candidates for UV light protection and thermoelectric applications . Besides, BN pair doping proved to be an efficient strategy to enhance the NLO responses of compounds (such as graphene, biphenylene, heterofullerene, and carbon nanotube). − It is also found that the type and size of the BN domain have a significant effect on the β 0 value of the hybrid CNT system .…”

Section: Introductionmentioning

confidence: 99%

“…In this study, the geometric, electronic, and nonlinear optical properties of alkali-doped, BN-pair-substituted graphynes were investigated by employing density functional theory (DFT) calculations. Many researchers have explored the structural and optoelectronic properties of BN-doped graphynes with different configurations. ,,, Inspired by the above studies, we selected graphyne as the parent for BN substitution and constructed five BN pair-substituted graphyne systems. We then explored the effect of alkali metal (Li, Na, and K) doping on the electronic and NLO responses of hybrid systems.…”

Section: Introductionmentioning

confidence: 99%

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Influence of Alkali Metal Doping and BN Substitution on the Second-Order Nonlinear Optical Properties of Graphyne: A Theoretical Perspective

Hou

Fang

2022

Inorg. Chem.

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The electronic and nonlinear optical (NLO) properties of BN-substituted graphynes and the corresponding alkali-doped hybrid systems have been determined using density functional theory. When the carbon atoms in the graphyne are replaced by BN pairs, the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap (E gap) increases to some extent, and the static first hyperpolarizabilities (β0) of the novel systems hardly increase. However, when an alkali atom is introduced on the surface of BN-substituted graphyne, the doping effect can effectively modulate the electronic and NLO properties. Doping the alkali atom can significantly narrow the wide E gap of BN-substituted graphynes in the range of 1.03–2.03 eV. Furthermore, the doping effect brings considerable β0 values to these alkali-doped systems, which are 52–3609 au for Li-doped systems and 3258–211 053 au for Na/K-doped ones. The result reveals that the β0 values of alkali-doped complexes are influenced by the atomic number of alkali metals and the proportion of BN pairs. The nature of the excellent NLO responses of alkali-doped complexes can be understood by the low excitation energy of the crucial excited state and the analysis of the first hyperpolarizability density. Besides, these alkali-doped complexes have a deep-ultraviolet working region. Therefore, the combined effect of alkali metal doping and BN substitution can be an excellent strategy to design novel high-performance NLO materials based on graphyne.

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Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family

Cited by 31 publications

References 62 publications

2+δ‐Dimensional Materials via Atomistic Z‐Welding

2+δ‐Dimensional Materials via Atomistic Z‐Welding

Bilayer CdS Structure: A Promising Candidate for Photocatalytic and Optoelectronic Applications

Influence of Alkali Metal Doping and BN Substitution on the Second-Order Nonlinear Optical Properties of Graphyne: A Theoretical Perspective

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